Cerno Bioscience – in cooperation with Dr Christian Wold of Sabic Innovative Plastics – has demonstrated formula ID on a Thermo Scientific LCQ Deca Max ion trap mass spectrometer.
Using MassWorks’ sCLIPS (self Calibrated Lineshape Isotope Profile Search), the latest addition to the MassWorks mass spectrometry software suite, Wold could identify a set of trial compounds to within a top few compounds from a list of hundreds of formula candidates.
MassWorks is a post-acquisition software system using Cerno’s MSIntegrity calibration technology to work directly with data from a wide range of mass spectrometers. Formula ID normally requires accurate mass measurements which ion traps typically cannot provide, due to physical limitations of the ion trap analyser. However, the cooperation with Dr Wold has demonstrated that by carefully controlling the ion trap conditions, it is possible to attain high spectral accuracy which is suitable in itself for Formula ID.